Structure Database (LMSD)

Common Name
Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12111358
Formula
C22H20O15S
Exact Mass
Calculate m/z
556.052297
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XRHYTEAKTRSKAB-LQKXZRDHSA-N
InChi (Click to copy)
InChI=1S/C22H20O15S/c1-33-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)17(18(14)34-13)35-22-20(37-38(30,31)32)16(27)15(26)19(36-22)21(28)29/h2-7,15-16,19-20,22-23,25-27H,1H3,(H,28,29)(H,30,31,32)/t15-,16-,19-,20+,22+/m0/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](OS(=O)(O)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFAGSS003
PubChem CID
5318672

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 433.62
Topological Polar Surface Area 241.79
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 15
logP 3.56
Molar Refractivity 125.74

Admin

Created at
-
Updated at
4th Nov 2021